GENERAL INFO

Title: 000238997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -631.352587744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1353 2.3888 0.3588 3.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3726 -81.8604 -79.9083 -3.6137 -5.1488 -2.7805

JOB |

Energies

Energy Value Units
SCF Done: -631.352596148 Eh
Zero-point correction 0.216744 Eh
Thermal correction to Energy 0.230920 Eh
Thermal correction to Enthalpy 0.231864 Eh
Thermal correction to Gibbs Free Energy 0.174501 Eh
Sum of electronic and zero-point Energies -631.135852 Eh
Sum of electronic and thermal Energies -631.121676 Eh
Sum of electronic and thermal Enthalpies -631.120732 Eh
Sum of electronic and thermal Free Energies -631.178095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2332 1.1043 1.9976 3.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6563 -78.2997 -84.7748 1.7928 -3.8207 0.0369

Report data Creative Commons License
This HTML file Creative Commons License